(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione

C15H14O5 — CID 100930166

IUPAC(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione
SMILESCC1=C[C@]23OC(=O)C(C)=C2[C@H]2C=C(CC[C@H]1O3)C(=O)O2
InChIInChI=1S/C15H14O5/c1-7-6-15-12(8(2)13(16)20-15)11-5-9(14(17)18-11)3-4-10(7)19-15/h5-6,10-11H,3-4H2,1-2H3/t10-,11-,15+/m1/s1
InChIKeyKKAJMGUQDKSIMH-HFAKWTLXSA-N
MW274.27 g/mol
LogP1.55
Rot. Bonds

About (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione

(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione (PubChem CID 100930166) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione.

Molecular Properties

Compound Name(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione
PubChem CID100930166
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione
SMILESCC1=C[C@]23OC(=O)C(C)=C2[C@H]2C=C(CC[C@H]1O3)C(=O)O2
InChIInChI=1S/C15H14O5/c1-7-6-15-12(8(2)13(16)20-15)11-5-9(14(17)18-11)3-4-10(7)19-15/h5-6,10-11H,3-4H2,1-2H3/t10-,11-,15+/m1/s1
InChIKeyKKAJMGUQDKSIMH-HFAKWTLXSA-N
XLogP1.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione?
The IUPAC name of (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione (CID 100930166) is (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione.
What is the SMILES notation for (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione?
The canonical SMILES for (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione is CC1=C[C@]23OC(=O)C(C)=C2[C@H]2C=C(CC[C@H]1O3)C(=O)O2.
What is the InChIKey of (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione?
The InChIKey is KKAJMGUQDKSIMH-HFAKWTLXSA-N. The full InChI is InChI=1S/C15H14O5/c1-7-6-15-12(8(2)13(16)20-15)11-5-9(14(17)18-11)3-4-10(7)19-15/h5-6,10-11H,3-4H2,1-2H3/t10-,11-,15+/m1/s1.
What are the key properties of (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione?
(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione has a molecular weight of 274.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione is sourced from PubChem (CID 100930166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).